2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid

C21H24N2O5 — CID 20838167

IUPAC2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
SMILESCN(C)CCN1c2ccccc2COc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H20N2O.C4H4O4/c1-18(2)11-12-19-15-8-4-3-7-14(15)13-20-17-10-6-5-9-16(17)19;5-3(6)1-2-4(7)8/h3-10H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRFUJHSGBOSDPHJ-BTJKTKAUSA-N
MW384.43 g/mol
LogP2.99
Rot. Bonds5

About 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid

2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid (PubChem CID 20838167) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
PubChem CID20838167
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
SMILESCN(C)CCN1c2ccccc2COc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H20N2O.C4H4O4/c1-18(2)11-12-19-15-8-4-3-7-14(15)13-20-17-10-6-5-9-16(17)19;5-3(6)1-2-4(7)8/h3-10H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRFUJHSGBOSDPHJ-BTJKTKAUSA-N
XLogP2.99
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
(E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one
CID 6445638
(Z)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
CID 5282318
2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide
CID 69199362
2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid
CID 5477052
2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
CID 20840126
(E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide
CID 146100935
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 86624981
(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine
CID 6448356

Frequently Asked Questions

What is the IUPAC name of 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
The IUPAC name of 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid (CID 20838167) is 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid is CN(C)CCN1c2ccccc2COc2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
The InChIKey is RFUJHSGBOSDPHJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H20N2O.C4H4O4/c1-18(2)11-12-19-15-8-4-3-7-14(15)13-20-17-10-6-5-9-16(17)19;5-3(6)1-2-4(7)8/h3-10H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid has a molecular weight of 384.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 20838167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).